Showing NP-Card for ZGL2 (NP0005235)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:32:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005235 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ZGL2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | ZGL2 is found in Acremonium sp. ZGL2 was first documented in 2004 (PMID: 15056970). Based on a literature review very few articles have been published on N-[(2S,3S)-1-[({[(1S,2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy}(hydroxy)phosphoryl)oxy]-3,4-dihydroxyoctadecan-2-yl]-2-hydroxytetracosanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005235 (ZGL2)
Mrv1652307012118013D
202204 0 0 0 0 999 V2000
2.5765 -9.2667 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9482 -8.1507 1.5365 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.1250 -4.1589 3.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.5310 -2.3222 4.7432 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5572 -1.5386 5.4507 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1141 -0.4103 6.2565 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7848 -2.8331 3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
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78186 1 0 0 0 0
78187 1 0 0 0 0
79188 1 0 0 0 0
79189 1 0 0 0 0
80190 1 0 0 0 0
80191 1 0 0 0 0
81192 1 0 0 0 0
81193 1 0 0 0 0
82194 1 0 0 0 0
82195 1 0 0 0 0
83196 1 0 0 0 0
83197 1 0 0 0 0
84198 1 0 0 0 0
84199 1 0 0 0 0
85200 1 0 0 0 0
85201 1 0 0 0 0
85202 1 0 0 0 0
M END
3D MOL for NP0005235 (ZGL2)
RDKit 3D
202204 0 0 0 0 0 0 0 0999 V2000
2.5765 -9.2667 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9482 -8.1507 1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0217 -7.3420 2.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4624 -6.2348 3.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6526 -5.2475 2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1250 -4.1589 3.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2237 -3.4033 3.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5310 -2.3222 4.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5572 -1.5386 5.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1141 -0.4103 6.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2416 -0.4584 7.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5589 1.3573 6.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7850 2.0754 5.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4926 3.5729 5.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3395 3.8238 4.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5672 3.5680 2.1299 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1580 3.3362 0.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0422 -0.0013 1.6962 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8674 -1.1424 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1056 -1.0848 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0491 -2.3366 -0.7686 P 0 0 2 0 0 5 0 0 0 0 0 0
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-1.1801 -5.2883 -3.2972 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1694 -5.3199 -3.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7295 -2.2649 -4.6155 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1049 -2.6366 -5.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 -1.9368 -5.5888 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2588 -2.6346 -4.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4732 -1.9355 -4.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3253 -2.6501 -3.6503 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5457 -2.9405 -4.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4879 -1.9357 -4.0442 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6482 -2.1926 -4.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5629 -1.1556 -4.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0158 -2.0192 -2.6214 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6523 -0.8117 -2.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8449 -2.2837 -1.7259 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8151 -3.6034 -1.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 -1.8653 -2.3540 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5383 -2.2196 -1.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1206 -0.4939 -5.2854 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9457 0.2434 -6.1727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 -0.0917 -5.6058 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4565 1.2601 -5.3062 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2992 -0.9060 -4.8432 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5803 -0.9013 -5.5003 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6064 -0.0047 1.5198 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0899 1.0139 2.3735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1136 0.0729 0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2490 -0.8698 -0.7023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1286 1.4729 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9772 1.4061 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0219 2.7144 -2.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4784 3.8776 -1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5334 5.0676 -2.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9164 6.3368 -1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0355 7.4315 -2.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 7.7178 -3.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3934 8.1780 -2.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8611 8.2967 -2.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8234 7.9026 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9634 6.7708 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6766 -9.2193 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 -9.2015 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2915 -10.2796 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3755 -7.4868 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2441 -8.6022 2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7403 -6.9453 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6390 -8.0171 2.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8232 -6.6951 3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 -5.7109 3.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8038 -5.8022 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2590 -4.8427 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4634 -4.6055 3.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4839 -3.5129 2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 -2.8331 3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8463 -4.0138 4.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9550 -1.7047 4.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8252 -2.8730 5.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 -2.2301 6.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2947 -1.1095 4.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6793 0.4227 5.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0491 0.2105 6.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 -1.1345 8.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 0.5496 7.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3801 0.6104 8.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6169 1.6553 5.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5668 1.6869 7.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6359 1.8573 6.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3942 4.0701 5.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2666 3.9205 6.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4207 3.4133 4.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2712 2.5540 3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0065 4.4594 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2061 1.3906 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2541 -5.1997 -4.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8425 -3.3876 -2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7857 -2.0179 -6.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 -3.6407 -5.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 -2.7957 -3.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8232 -3.5852 -3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0788 -0.9174 -4.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1536 -3.1366 -4.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2973 -2.1775 -6.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0318 -0.3000 -4.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7509 -2.8495 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9737 -1.6497 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4646 -0.2046 -4.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 0.9784 -5.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1012 0.7013 3.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 -0.1496 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 -1.2089 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6003 2.2199 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0434 1.1331 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 0.5737 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7328 2.6027 -3.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 2.9751 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4186 3.7261 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 4.1058 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2487 4.7884 -3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5550 5.2142 -2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 6.6373 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 6.2417 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3973 8.3879 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 7.0784 -3.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5142 6.9164 -4.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0856 8.6092 -4.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
31 30 1 1
31 32 2 0
31 33 1 0
31 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
53 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
48 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
28 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
44 35 1 0
66 46 1 0
60 51 1 0
1 86 1 0
1 87 1 0
1 88 1 0
2 89 1 0
2 90 1 0
3 91 1 0
3 92 1 0
4 93 1 0
4 94 1 0
5 95 1 0
5 96 1 0
6 97 1 0
6 98 1 0
7 99 1 0
7100 1 0
8101 1 0
8102 1 0
9103 1 0
9104 1 0
10105 1 0
10106 1 0
11107 1 0
11108 1 0
12109 1 0
12110 1 0
13111 1 0
13112 1 0
14113 1 0
14114 1 0
15115 1 0
15116 1 0
16117 1 0
16118 1 0
17119 1 0
17120 1 0
18121 1 0
18122 1 0
19123 1 0
19124 1 0
20125 1 0
20126 1 0
21127 1 0
21128 1 0
22129 1 0
22130 1 0
23131 1 6
24132 1 0
27133 1 0
28134 1 1
29135 1 0
29136 1 0
33137 1 0
35138 1 1
36139 1 6
37140 1 0
38141 1 6
39142 1 0
40143 1 6
41144 1 0
42145 1 1
43146 1 0
44147 1 1
46148 1 1
48149 1 6
49150 1 0
49151 1 0
51152 1 1
53153 1 6
54154 1 0
54155 1 0
55156 1 0
56157 1 6
57158 1 0
58159 1 1
59160 1 0
60161 1 6
61162 1 0
62163 1 1
63164 1 0
64165 1 6
65166 1 0
66167 1 1
67168 1 0
67169 1 0
68170 1 1
69171 1 0
70172 1 1
71173 1 0
72174 1 0
72175 1 0
73176 1 0
73177 1 0
74178 1 0
74179 1 0
75180 1 0
75181 1 0
76182 1 0
76183 1 0
77184 1 0
77185 1 0
78186 1 0
78187 1 0
79188 1 0
79189 1 0
80190 1 0
80191 1 0
81192 1 0
81193 1 0
82194 1 0
82195 1 0
83196 1 0
83197 1 0
84198 1 0
84199 1 0
85200 1 0
85201 1 0
85202 1 0
M END
3D SDF for NP0005235 (ZGL2)
Mrv1652307012118013D
202204 0 0 0 0 999 V2000
2.5765 -9.2667 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9482 -8.1507 1.5365 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0217 -7.3420 2.2303 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4624 -6.2348 3.0738 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6526 -5.2475 2.2735 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1250 -4.1589 3.1837 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2237 -3.4033 3.8624 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5310 -2.3222 4.7432 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5572 -1.5386 5.4507 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1141 -0.4103 6.2565 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2416 -0.4584 7.3931 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2185 -0.8744 7.2626 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8573 -0.7556 8.6203 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2344 -1.1275 8.8736 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3880 -0.5110 8.1823 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5596 -0.8481 6.7643 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7734 -0.1222 6.1459 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5589 1.3573 6.1517 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7850 2.0754 5.5718 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4926 3.5729 5.5103 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3395 3.8238 4.5320 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7357 3.5125 3.1286 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5672 3.5680 2.1299 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1580 3.3362 0.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8059 2.2846 2.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2170 2.1471 3.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7316 1.2355 1.4099 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0422 -0.0013 1.6962 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8674 -1.1424 1.1821 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1056 -1.0848 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0491 -2.3366 -0.7686 P 0 0 2 0 0 5 0 0 0 0 0 0
-5.5007 -1.8196 -0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1801 -5.2883 -3.2972 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1049 -2.6366 -5.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 -1.9368 -5.5888 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2588 -2.6346 -4.6594 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4732 -1.9355 -4.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3253 -2.6501 -3.6503 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5457 -2.9405 -4.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4879 -1.9357 -4.0442 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6482 -2.1926 -4.9845 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5629 -1.1556 -4.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0158 -2.0192 -2.6214 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6523 -0.8117 -2.2757 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8449 -2.2837 -1.7259 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8151 -3.6034 -1.2748 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 -1.8653 -2.3540 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5383 -2.2196 -1.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1206 -0.4939 -5.2854 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9457 0.2434 -6.1727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 -0.0917 -5.6058 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4565 1.2601 -5.3062 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2992 -0.9060 -4.8432 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5803 -0.9013 -5.5003 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.6064 -0.0047 1.5198 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0899 1.0139 2.3735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1136 0.0729 0.2667 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2490 -0.8698 -0.7023 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1286 1.4729 -0.3734 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9772 1.4061 -1.6319 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0219 2.7144 -2.3110 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4784 3.8776 -1.4862 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5334 5.0676 -2.4509 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9164 6.3368 -1.7638 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0355 7.4315 -2.7820 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8426 7.7178 -3.5928 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3934 8.1780 -2.7970 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4437 8.4007 -3.8157 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7653 8.8964 -3.5490 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8611 8.2967 -2.8259 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8234 7.9026 -1.4125 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9634 6.7708 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6766 -9.2193 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 -9.2015 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2915 -10.2796 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3755 -7.4868 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2441 -8.6022 2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7403 -6.9453 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6390 -8.0171 2.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8232 -6.6951 3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 -5.7109 3.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8038 -5.8022 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2590 -4.8427 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4634 -4.6055 3.9503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4839 -3.5129 2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 -2.8331 3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8463 -4.0138 4.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9550 -1.7047 4.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8252 -2.8730 5.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2682 -2.2301 6.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2947 -1.1095 4.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6793 0.4227 5.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0491 0.2105 6.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 -1.1345 8.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2143 0.5496 7.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7221 -0.1309 6.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3179 -1.8571 6.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1661 -1.3514 9.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6416 0.3223 8.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2871 -2.2819 8.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4019 -1.0869 10.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3171 -0.8455 8.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3801 0.6104 8.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7181 -0.8088 6.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9039 -1.9387 6.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6558 -0.4438 6.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8936 -0.5538 5.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6169 1.6553 5.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5668 1.6869 7.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0035 1.6334 4.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6359 1.8573 6.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3942 4.0701 5.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2666 3.9205 6.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4207 3.4133 4.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1974 4.9556 4.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2712 2.5540 3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5107 4.2874 2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0065 4.4594 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8468 4.0174 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2061 1.3906 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1807 -0.0756 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8923 -1.0139 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5005 -2.0997 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9507 -4.1648 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 -4.1259 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 -4.7141 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5084 -6.6642 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1080 -6.3959 -4.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3765 -3.9146 -4.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -5.8735 -5.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5841 -7.9301 -4.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3304 -5.7586 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2541 -5.1997 -4.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8425 -3.3876 -2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0933 -2.1923 -3.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 -2.0179 -6.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 -3.6407 -5.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7937 -2.7957 -3.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8232 -3.5852 -3.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0788 -0.9174 -4.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1536 -3.1366 -4.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2973 -2.1775 -6.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0318 -0.3000 -4.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7509 -2.8495 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8011 -0.8190 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9737 -1.6497 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6881 -3.6649 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5202 -0.7876 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8422 -2.3135 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4646 -0.2046 -4.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 0.9784 -5.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4017 -0.1975 -6.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3913 1.7119 -5.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4757 -0.4241 -3.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7668 -1.6719 -6.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3859 -0.7261 -4.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1965 -0.9496 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1012 0.7013 3.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 -0.1496 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 -1.2089 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8931 1.8257 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 2.2199 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0434 1.1331 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 0.5737 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7328 2.6027 -3.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0482 2.9751 -2.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4186 3.7261 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6256 4.1058 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2487 4.7884 -3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5550 5.2142 -2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1020 6.6373 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 6.2417 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3973 8.3879 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8400 7.0784 -3.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5142 6.9164 -4.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0856 8.6092 -4.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 9.1856 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6298 7.4773 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5813 7.4056 -4.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0143 9.0440 -4.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2584 9.2329 -4.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6631 9.9809 -3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2890 7.3923 -3.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7716 9.0024 -2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8754 7.6681 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5197 8.8192 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5778 6.2222 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5520 5.9673 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1560 7.0963 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 30 1 1 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
53 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
48 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
28 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
44 35 1 0 0 0 0
66 46 1 0 0 0 0
60 51 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
2 90 1 0 0 0 0
3 91 1 0 0 0 0
3 92 1 0 0 0 0
4 93 1 0 0 0 0
4 94 1 0 0 0 0
5 95 1 0 0 0 0
5 96 1 0 0 0 0
6 97 1 0 0 0 0
6 98 1 0 0 0 0
7 99 1 0 0 0 0
7100 1 0 0 0 0
8101 1 0 0 0 0
8102 1 0 0 0 0
9103 1 0 0 0 0
9104 1 0 0 0 0
10105 1 0 0 0 0
10106 1 0 0 0 0
11107 1 0 0 0 0
11108 1 0 0 0 0
12109 1 0 0 0 0
12110 1 0 0 0 0
13111 1 0 0 0 0
13112 1 0 0 0 0
14113 1 0 0 0 0
14114 1 0 0 0 0
15115 1 0 0 0 0
15116 1 0 0 0 0
16117 1 0 0 0 0
16118 1 0 0 0 0
17119 1 0 0 0 0
17120 1 0 0 0 0
18121 1 0 0 0 0
18122 1 0 0 0 0
19123 1 0 0 0 0
19124 1 0 0 0 0
20125 1 0 0 0 0
20126 1 0 0 0 0
21127 1 0 0 0 0
21128 1 0 0 0 0
22129 1 0 0 0 0
22130 1 0 0 0 0
23131 1 6 0 0 0
24132 1 0 0 0 0
27133 1 0 0 0 0
28134 1 1 0 0 0
29135 1 0 0 0 0
29136 1 0 0 0 0
33137 1 0 0 0 0
35138 1 1 0 0 0
36139 1 6 0 0 0
37140 1 0 0 0 0
38141 1 6 0 0 0
39142 1 0 0 0 0
40143 1 6 0 0 0
41144 1 0 0 0 0
42145 1 1 0 0 0
43146 1 0 0 0 0
44147 1 1 0 0 0
46148 1 1 0 0 0
48149 1 6 0 0 0
49150 1 0 0 0 0
49151 1 0 0 0 0
51152 1 1 0 0 0
53153 1 6 0 0 0
54154 1 0 0 0 0
54155 1 0 0 0 0
55156 1 0 0 0 0
56157 1 6 0 0 0
57158 1 0 0 0 0
58159 1 1 0 0 0
59160 1 0 0 0 0
60161 1 6 0 0 0
61162 1 0 0 0 0
62163 1 1 0 0 0
63164 1 0 0 0 0
64165 1 6 0 0 0
65166 1 0 0 0 0
66167 1 1 0 0 0
67168 1 0 0 0 0
67169 1 0 0 0 0
68170 1 1 0 0 0
69171 1 0 0 0 0
70172 1 1 0 0 0
71173 1 0 0 0 0
72174 1 0 0 0 0
72175 1 0 0 0 0
73176 1 0 0 0 0
73177 1 0 0 0 0
74178 1 0 0 0 0
74179 1 0 0 0 0
75180 1 0 0 0 0
75181 1 0 0 0 0
76182 1 0 0 0 0
76183 1 0 0 0 0
77184 1 0 0 0 0
77185 1 0 0 0 0
78186 1 0 0 0 0
78187 1 0 0 0 0
79188 1 0 0 0 0
79189 1 0 0 0 0
80190 1 0 0 0 0
80191 1 0 0 0 0
81192 1 0 0 0 0
81193 1 0 0 0 0
82194 1 0 0 0 0
82195 1 0 0 0 0
83196 1 0 0 0 0
83197 1 0 0 0 0
84198 1 0 0 0 0
84199 1 0 0 0 0
85200 1 0 0 0 0
85201 1 0 0 0 0
85202 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005235
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OC([H])([H])[C@@]2([H])O[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[P@@](=O)(O[H])OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(N([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H117N2O22P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(65)58(76)62-40(46(66)41(64)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-80-85(77,78)84-57-54(74)52(72)51(71)53(73)56(57)83-59-45(61)49(69)48(68)44(82-59)39-79-60-55(75)50(70)47(67)43(37-63)81-60/h40-57,59-60,63-75H,3-39,61H2,1-2H3,(H,62,76)(H,77,78)/t40-,41-,42-,43+,44+,45+,46-,47+,48+,49+,50-,51-,52-,53+,54+,55-,56+,57-,59+,60-/m0/s1
> <INCHI_KEY>
QGIUPHXMTSDGSV-VNAYCNMSSA-N
> <FORMULA>
C60H117N2O22P
> <MOLECULAR_WEIGHT>
1249.562
> <EXACT_MASS>
1248.783560413
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
202
> <JCHEM_AVERAGE_POLARIZABILITY>
137.10296534474742
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(1S,2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy}({[(2S,3S,4S)-3,4-dihydroxy-2-[(2S)-2-hydroxytetracosanamido]octadecyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
3.98
> <JCHEM_LOGP>
5.01423403638813
> <ALOGPS_LOGS>
-5.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.9775253554642
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8427966122444825
> <JCHEM_PKA_STRONGEST_BASIC>
8.125745197512684
> <JCHEM_POLAR_SURFACE_AREA>
410.79
> <JCHEM_REFRACTIVITY>
313.8278
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy([(2S,3S,4S)-3,4-dihydroxy-2-[(2S)-2-hydroxytetracosanamido]octadecyl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005235 (ZGL2)
RDKit 3D
202204 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0005235 (ZGL2)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 2.576 -9.267 0.713 0.00 0.00 C+0 HETATM 2 C UNK 0 1.948 -8.151 1.537 0.00 0.00 C+0 HETATM 3 C UNK 0 3.022 -7.342 2.230 0.00 0.00 C+0 HETATM 4 C UNK 0 2.462 -6.235 3.074 0.00 0.00 C+0 HETATM 5 C UNK 0 1.653 -5.247 2.273 0.00 0.00 C+0 HETATM 6 C UNK 0 1.125 -4.159 3.184 0.00 0.00 C+0 HETATM 7 C UNK 0 2.224 -3.403 3.862 0.00 0.00 C+0 HETATM 8 C UNK 0 1.531 -2.322 4.743 0.00 0.00 C+0 HETATM 9 C UNK 0 2.557 -1.539 5.451 0.00 0.00 C+0 HETATM 10 C UNK 0 2.114 -0.410 6.256 0.00 0.00 C+0 HETATM 11 C UNK 0 1.242 -0.458 7.393 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.219 -0.874 7.263 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.857 -0.756 8.620 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.234 -1.127 8.874 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.388 -0.511 8.182 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.560 -0.848 6.764 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.773 -0.122 6.146 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.559 1.357 6.152 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.785 2.075 5.572 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.493 3.573 5.510 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.340 3.824 4.532 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.736 3.513 3.129 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.567 3.568 2.130 0.00 0.00 C+0 HETATM 24 O UNK 0 -4.158 3.336 0.858 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.806 2.285 2.350 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.217 2.147 3.435 0.00 0.00 O+0 HETATM 27 N UNK 0 -2.732 1.236 1.410 0.00 0.00 N+0 HETATM 28 C UNK 0 -2.042 -0.001 1.696 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.867 -1.142 1.182 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.106 -1.085 -0.179 0.00 0.00 O+0 HETATM 31 P UNK 0 -4.049 -2.337 -0.769 0.00 0.00 P+0 HETATM 32 O UNK 0 -5.501 -1.820 -0.798 0.00 0.00 O+0 HETATM 33 O UNK 0 -4.056 -3.699 0.238 0.00 0.00 O+0 HETATM 34 O UNK 0 -3.688 -2.752 -2.373 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.935 -3.897 -2.388 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.783 -5.074 -2.847 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.722 -6.071 -1.912 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.429 -5.521 -4.234 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.719 -4.556 -5.185 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.022 -6.014 -4.306 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.032 -7.366 -3.937 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.180 -5.288 -3.297 0.00 0.00 C+0 HETATM 43 O UNK 0 0.169 -5.320 -3.618 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.646 -3.818 -3.133 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.680 -3.214 -4.361 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.730 -2.265 -4.615 0.00 0.00 C+0 HETATM 47 O UNK 0 0.105 -2.637 -5.677 0.00 0.00 O+0 HETATM 48 C UNK 0 1.304 -1.937 -5.589 0.00 0.00 C+0 HETATM 49 C UNK 0 2.259 -2.635 -4.659 0.00 0.00 C+0 HETATM 50 O UNK 0 3.473 -1.936 -4.519 0.00 0.00 O+0 HETATM 51 C UNK 0 4.325 -2.650 -3.650 0.00 0.00 C+0 HETATM 52 O UNK 0 5.546 -2.941 -4.218 0.00 0.00 O+0 HETATM 53 C UNK 0 6.488 -1.936 -4.044 0.00 0.00 C+0 HETATM 54 C UNK 0 7.648 -2.193 -4.984 0.00 0.00 C+0 HETATM 55 O UNK 0 8.563 -1.156 -4.773 0.00 0.00 O+0 HETATM 56 C UNK 0 7.016 -2.019 -2.621 0.00 0.00 C+0 HETATM 57 O UNK 0 7.652 -0.812 -2.276 0.00 0.00 O+0 HETATM 58 C UNK 0 5.845 -2.284 -1.726 0.00 0.00 C+0 HETATM 59 O UNK 0 5.815 -3.603 -1.275 0.00 0.00 O+0 HETATM 60 C UNK 0 4.529 -1.865 -2.354 0.00 0.00 C+0 HETATM 61 O UNK 0 3.538 -2.220 -1.472 0.00 0.00 O+0 HETATM 62 C UNK 0 1.121 -0.494 -5.285 0.00 0.00 C+0 HETATM 63 O UNK 0 1.946 0.243 -6.173 0.00 0.00 O+0 HETATM 64 C UNK 0 -0.282 -0.092 -5.606 0.00 0.00 C+0 HETATM 65 O UNK 0 -0.457 1.260 -5.306 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.299 -0.906 -4.843 0.00 0.00 C+0 HETATM 67 N UNK 0 -2.580 -0.901 -5.500 0.00 0.00 N+0 HETATM 68 C UNK 0 -0.606 -0.005 1.520 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.090 1.014 2.373 0.00 0.00 O+0 HETATM 70 C UNK 0 0.114 0.073 0.267 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.249 -0.870 -0.702 0.00 0.00 O+0 HETATM 72 C UNK 0 0.129 1.473 -0.373 0.00 0.00 C+0 HETATM 73 C UNK 0 0.977 1.406 -1.632 0.00 0.00 C+0 HETATM 74 C UNK 0 1.022 2.714 -2.311 0.00 0.00 C+0 HETATM 75 C UNK 0 1.478 3.878 -1.486 0.00 0.00 C+0 HETATM 76 C UNK 0 1.533 5.068 -2.451 0.00 0.00 C+0 HETATM 77 C UNK 0 1.916 6.337 -1.764 0.00 0.00 C+0 HETATM 78 C UNK 0 2.035 7.431 -2.782 0.00 0.00 C+0 HETATM 79 C UNK 0 0.843 7.718 -3.593 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.393 8.178 -2.797 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.444 8.401 -3.816 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.765 8.896 -3.549 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.861 8.297 -2.826 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.823 7.903 -1.413 0.00 0.00 C+0 HETATM 85 C UNK 0 -2.963 6.771 -1.010 0.00 0.00 C+0 HETATM 86 H UNK 0 3.677 -9.219 0.726 0.00 0.00 H+0 HETATM 87 H UNK 0 2.266 -9.201 -0.346 0.00 0.00 H+0 HETATM 88 H UNK 0 2.292 -10.280 1.122 0.00 0.00 H+0 HETATM 89 H UNK 0 1.375 -7.487 0.854 0.00 0.00 H+0 HETATM 90 H UNK 0 1.244 -8.602 2.247 0.00 0.00 H+0 HETATM 91 H UNK 0 3.740 -6.945 1.457 0.00 0.00 H+0 HETATM 92 H UNK 0 3.639 -8.017 2.876 0.00 0.00 H+0 HETATM 93 H UNK 0 1.823 -6.695 3.869 0.00 0.00 H+0 HETATM 94 H UNK 0 3.338 -5.711 3.561 0.00 0.00 H+0 HETATM 95 H UNK 0 0.804 -5.802 1.807 0.00 0.00 H+0 HETATM 96 H UNK 0 2.259 -4.843 1.436 0.00 0.00 H+0 HETATM 97 H UNK 0 0.463 -4.606 3.950 0.00 0.00 H+0 HETATM 98 H UNK 0 0.484 -3.513 2.559 0.00 0.00 H+0 HETATM 99 H UNK 0 2.785 -2.833 3.114 0.00 0.00 H+0 HETATM 100 H UNK 0 2.846 -4.014 4.533 0.00 0.00 H+0 HETATM 101 H UNK 0 0.955 -1.705 4.054 0.00 0.00 H+0 HETATM 102 H UNK 0 0.825 -2.873 5.402 0.00 0.00 H+0 HETATM 103 H UNK 0 3.268 -2.230 6.024 0.00 0.00 H+0 HETATM 104 H UNK 0 3.295 -1.109 4.673 0.00 0.00 H+0 HETATM 105 H UNK 0 1.679 0.423 5.545 0.00 0.00 H+0 HETATM 106 H UNK 0 3.049 0.211 6.604 0.00 0.00 H+0 HETATM 107 H UNK 0 1.706 -1.135 8.184 0.00 0.00 H+0 HETATM 108 H UNK 0 1.214 0.550 7.927 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.722 -0.131 6.582 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.318 -1.857 6.860 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.166 -1.351 9.333 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.642 0.322 8.982 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.287 -2.282 8.746 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.402 -1.087 10.013 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.317 -0.846 8.770 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.380 0.610 8.322 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.718 -0.809 6.102 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.904 -1.939 6.731 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.656 -0.444 6.731 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.894 -0.554 5.136 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.617 1.655 5.694 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.567 1.687 7.232 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.003 1.633 4.614 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.636 1.857 6.248 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.394 4.070 5.103 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.267 3.921 6.512 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.421 3.413 4.908 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.197 4.956 4.608 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.271 2.554 3.028 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.511 4.287 2.833 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.006 4.459 2.122 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.847 4.017 0.668 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.206 1.391 0.498 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.181 -0.076 2.856 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.892 -1.014 1.641 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.501 -2.100 1.552 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.951 -4.165 0.248 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.658 -4.126 -1.316 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.832 -4.714 -2.894 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.508 -6.664 -2.036 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.108 -6.396 -4.474 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.377 -3.915 -4.838 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.559 -5.874 -5.307 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.584 -7.930 -4.639 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.330 -5.759 -2.308 0.00 0.00 H+0 HETATM 146 H UNK 0 0.254 -5.200 -4.614 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.843 -3.388 -2.486 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.093 -2.192 -3.699 0.00 0.00 H+0 HETATM 149 H UNK 0 1.786 -2.018 -6.615 0.00 0.00 H+0 HETATM 150 H UNK 0 2.552 -3.641 -5.027 0.00 0.00 H+0 HETATM 151 H UNK 0 1.794 -2.796 -3.663 0.00 0.00 H+0 HETATM 152 H UNK 0 3.823 -3.585 -3.341 0.00 0.00 H+0 HETATM 153 H UNK 0 6.079 -0.917 -4.184 0.00 0.00 H+0 HETATM 154 H UNK 0 8.154 -3.137 -4.786 0.00 0.00 H+0 HETATM 155 H UNK 0 7.297 -2.178 -6.038 0.00 0.00 H+0 HETATM 156 H UNK 0 8.032 -0.300 -4.683 0.00 0.00 H+0 HETATM 157 H UNK 0 7.751 -2.849 -2.517 0.00 0.00 H+0 HETATM 158 H UNK 0 7.801 -0.819 -1.292 0.00 0.00 H+0 HETATM 159 H UNK 0 5.974 -1.650 -0.803 0.00 0.00 H+0 HETATM 160 H UNK 0 5.688 -3.665 -0.297 0.00 0.00 H+0 HETATM 161 H UNK 0 4.520 -0.788 -2.515 0.00 0.00 H+0 HETATM 162 H UNK 0 3.842 -2.313 -0.538 0.00 0.00 H+0 HETATM 163 H UNK 0 1.465 -0.205 -4.274 0.00 0.00 H+0 HETATM 164 H UNK 0 2.407 0.978 -5.699 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.402 -0.198 -6.720 0.00 0.00 H+0 HETATM 166 H UNK 0 0.391 1.712 -5.082 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.476 -0.424 -3.835 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.767 -1.672 -6.141 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.386 -0.726 -4.885 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.197 -0.950 2.086 0.00 0.00 H+0 HETATM 171 H UNK 0 0.101 0.701 3.270 0.00 0.00 H+0 HETATM 172 H UNK 0 1.198 -0.150 0.466 0.00 0.00 H+0 HETATM 173 H UNK 0 0.530 -1.209 -1.214 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.893 1.826 -0.596 0.00 0.00 H+0 HETATM 175 H UNK 0 0.600 2.220 0.289 0.00 0.00 H+0 HETATM 176 H UNK 0 2.043 1.133 -1.372 0.00 0.00 H+0 HETATM 177 H UNK 0 0.600 0.574 -2.236 0.00 0.00 H+0 HETATM 178 H UNK 0 1.733 2.603 -3.196 0.00 0.00 H+0 HETATM 179 H UNK 0 0.048 2.975 -2.813 0.00 0.00 H+0 HETATM 180 H UNK 0 2.419 3.726 -0.970 0.00 0.00 H+0 HETATM 181 H UNK 0 0.626 4.106 -0.775 0.00 0.00 H+0 HETATM 182 H UNK 0 2.249 4.788 -3.264 0.00 0.00 H+0 HETATM 183 H UNK 0 0.555 5.214 -2.948 0.00 0.00 H+0 HETATM 184 H UNK 0 1.102 6.637 -1.056 0.00 0.00 H+0 HETATM 185 H UNK 0 2.858 6.242 -1.193 0.00 0.00 H+0 HETATM 186 H UNK 0 2.397 8.388 -2.326 0.00 0.00 H+0 HETATM 187 H UNK 0 2.840 7.078 -3.499 0.00 0.00 H+0 HETATM 188 H UNK 0 0.514 6.916 -4.261 0.00 0.00 H+0 HETATM 189 H UNK 0 1.086 8.609 -4.245 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.104 9.186 -2.388 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.630 7.477 -2.033 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.581 7.406 -4.427 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.014 9.044 -4.686 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.258 9.233 -4.578 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.663 9.981 -3.094 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.289 7.392 -3.444 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.772 9.002 -2.925 0.00 0.00 H+0 HETATM 198 H UNK 0 -4.875 7.668 -1.026 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.520 8.819 -0.791 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.578 6.222 -1.905 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.552 5.967 -0.444 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.156 7.096 -0.323 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 90 CONECT 3 2 4 91 92 CONECT 4 3 5 93 94 CONECT 5 4 6 95 96 CONECT 6 5 7 97 98 CONECT 7 6 8 99 100 CONECT 8 7 9 101 102 CONECT 9 8 10 103 104 CONECT 10 9 11 105 106 CONECT 11 10 12 107 108 CONECT 12 11 13 109 110 CONECT 13 12 14 111 112 CONECT 14 13 15 113 114 CONECT 15 14 16 115 116 CONECT 16 15 17 117 118 CONECT 17 16 18 119 120 CONECT 18 17 19 121 122 CONECT 19 18 20 123 124 CONECT 20 19 21 125 126 CONECT 21 20 22 127 128 CONECT 22 21 23 129 130 CONECT 23 22 24 25 131 CONECT 24 23 132 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 133 CONECT 28 27 29 68 134 CONECT 29 28 30 135 136 CONECT 30 29 31 CONECT 31 30 32 33 34 CONECT 32 31 CONECT 33 31 137 CONECT 34 31 35 CONECT 35 34 36 44 138 CONECT 36 35 37 38 139 CONECT 37 36 140 CONECT 38 36 39 40 141 CONECT 39 38 142 CONECT 40 38 41 42 143 CONECT 41 40 144 CONECT 42 40 43 44 145 CONECT 43 42 146 CONECT 44 42 45 35 147 CONECT 45 44 46 CONECT 46 45 47 66 148 CONECT 47 46 48 CONECT 48 47 49 62 149 CONECT 49 48 50 150 151 CONECT 50 49 51 CONECT 51 50 52 60 152 CONECT 52 51 53 CONECT 53 52 54 56 153 CONECT 54 53 55 154 155 CONECT 55 54 156 CONECT 56 53 57 58 157 CONECT 57 56 158 CONECT 58 56 59 60 159 CONECT 59 58 160 CONECT 60 58 61 51 161 CONECT 61 60 162 CONECT 62 48 63 64 163 CONECT 63 62 164 CONECT 64 62 65 66 165 CONECT 65 64 166 CONECT 66 64 67 46 167 CONECT 67 66 168 169 CONECT 68 28 69 70 170 CONECT 69 68 171 CONECT 70 68 71 72 172 CONECT 71 70 173 CONECT 72 70 73 174 175 CONECT 73 72 74 176 177 CONECT 74 73 75 178 179 CONECT 75 74 76 180 181 CONECT 76 75 77 182 183 CONECT 77 76 78 184 185 CONECT 78 77 79 186 187 CONECT 79 78 80 188 189 CONECT 80 79 81 190 191 CONECT 81 80 82 192 193 CONECT 82 81 83 194 195 CONECT 83 82 84 196 197 CONECT 84 83 85 198 199 CONECT 85 84 200 201 202 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 2 CONECT 91 3 CONECT 92 3 CONECT 93 4 CONECT 94 4 CONECT 95 5 CONECT 96 5 CONECT 97 6 CONECT 98 6 CONECT 99 7 CONECT 100 7 CONECT 101 8 CONECT 102 8 CONECT 103 9 CONECT 104 9 CONECT 105 10 CONECT 106 10 CONECT 107 11 CONECT 108 11 CONECT 109 12 CONECT 110 12 CONECT 111 13 CONECT 112 13 CONECT 113 14 CONECT 114 14 CONECT 115 15 CONECT 116 15 CONECT 117 16 CONECT 118 16 CONECT 119 17 CONECT 120 17 CONECT 121 18 CONECT 122 18 CONECT 123 19 CONECT 124 19 CONECT 125 20 CONECT 126 20 CONECT 127 21 CONECT 128 21 CONECT 129 22 CONECT 130 22 CONECT 131 23 CONECT 132 24 CONECT 133 27 CONECT 134 28 CONECT 135 29 CONECT 136 29 CONECT 137 33 CONECT 138 35 CONECT 139 36 CONECT 140 37 CONECT 141 38 CONECT 142 39 CONECT 143 40 CONECT 144 41 CONECT 145 42 CONECT 146 43 CONECT 147 44 CONECT 148 46 CONECT 149 48 CONECT 150 49 CONECT 151 49 CONECT 152 51 CONECT 153 53 CONECT 154 54 CONECT 155 54 CONECT 156 55 CONECT 157 56 CONECT 158 57 CONECT 159 58 CONECT 160 59 CONECT 161 60 CONECT 162 61 CONECT 163 62 CONECT 164 63 CONECT 165 64 CONECT 166 65 CONECT 167 66 CONECT 168 67 CONECT 169 67 CONECT 170 68 CONECT 171 69 CONECT 172 70 CONECT 173 71 CONECT 174 72 CONECT 175 72 CONECT 176 73 CONECT 177 73 CONECT 178 74 CONECT 179 74 CONECT 180 75 CONECT 181 75 CONECT 182 76 CONECT 183 76 CONECT 184 77 CONECT 185 77 CONECT 186 78 CONECT 187 78 CONECT 188 79 CONECT 189 79 CONECT 190 80 CONECT 191 80 CONECT 192 81 CONECT 193 81 CONECT 194 82 CONECT 195 82 CONECT 196 83 CONECT 197 83 CONECT 198 84 CONECT 199 84 CONECT 200 85 CONECT 201 85 CONECT 202 85 MASTER 0 0 0 0 0 0 0 0 202 0 408 0 END SMILES for NP0005235 (ZGL2)[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OC([H])([H])[C@@]2([H])O[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[P@@](=O)(O[H])OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(N([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0005235 (ZGL2)InChI=1S/C60H117N2O22P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(65)58(76)62-40(46(66)41(64)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-80-85(77,78)84-57-54(74)52(72)51(71)53(73)56(57)83-59-45(61)49(69)48(68)44(82-59)39-79-60-55(75)50(70)47(67)43(37-63)81-60/h40-57,59-60,63-75H,3-39,61H2,1-2H3,(H,62,76)(H,77,78)/t40-,41-,42-,43+,44+,45+,46-,47+,48+,49+,50-,51-,52-,53+,54+,55-,56+,57-,59+,60-/m0/s1 3D Structure for NP0005235 (ZGL2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H117N2O22P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1249.5620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1248.78356 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(1S,2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy}({[(2S,3S,4S)-3,4-dihydroxy-2-[(2S)-2-hydroxytetracosanamido]octadecyl]oxy})phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1S,2R,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy([(2S,3S,4S)-3,4-dihydroxy-2-[(2S)-2-hydroxytetracosanamido]octadecyl]oxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1N)[C@H](O)C(O)CCCCCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H117N2O22P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(65)58(76)62-40(46(66)41(64)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-80-85(77,78)84-57-54(74)52(72)51(71)53(73)56(57)83-59-45(61)49(69)48(68)44(82-59)39-79-60-55(75)50(70)47(67)43(37-63)81-60/h40-57,59-60,63-75H,3-39,61H2,1-2H3,(H,62,76)(H,77,78)/t40-,41?,42?,43+,44+,45+,46-,47+,48+,49+,50-,51-,52-,53+,54+,55-,56+,57-,59+,60-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QGIUPHXMTSDGSV-VNAYCNMSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA013368 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78437862 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586798 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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